Basic information about inhibitors

IPAD-DB ID	C00299
Name	Mycophenolic acid
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 7 H 2 0 O 6
Molecular Weight	320.3 g/mol
IUPAC Name	(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
InChI	InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4, 20H, 5-8H2, 1-3H3, (H, 18, 19)/b9-4+
InChIKey	HPNSFSBZBAHARI-RUDMXATFSA-N
Canonical SMILES	CC1=C2COC(=O)C2=C(C(=C1OC)CC=C(C)CCC(=O)O)O
PubChem CID	446541
DrugBank Accession Number	-
CAS Registry Number	24280-93-1

Biological activity data

Ki	-
EC50	-
IC50	7.84±0.72 μM（eeAChE）, 38±3 μM（Aβ1-40 aggregation, 100μM）
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ1-40
Effects	Inhibit Aβ1-40 aggregation in the high micromolar range
Research Models	In Vitro
Main Source	Fungal
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	320.34
Hac(Computed by SwissADME)	23
Volume(Computed by ADMETlab 2.0)	322.398
Density(Computed by ADMETlab 2.0)	0.993
nRing(Computed by ADMETlab 2.0)	2
MaxRing(Computed by ADMETlab 2.0)	9
nHet(Computed by ADMETlab 2.0)	6
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	12
Flexibility(Computed by ADMETlab 2.0)	0.5
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-3.314
LogD(Computed by ADMETlab 2.0)	2.114

ADMET properties

logP(Computed by ADMETlab 2.0)	4.032
TPSA(Computed by SwissADME)	93.06
Hbond Acceptor(Computed by SwissADME)	6
Hbond Donor(Computed by SwissADME)	2
Rotatable Bonds(Computed by SwissADME)

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
P-gp Substrate(Computed by SwissADME)	No
CYP1A2 Inhibitor(Computed by SwissADME)	Yes
CYP2C19 Inhibitor(Computed by SwissADME)	No
CYP2C9 Inhibitor(Computed by SwissADME)	No
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-5.98

Druglikeness

Lipinski(Computed by SwissADME)	0
Ghose(Computed by SwissADME)	0
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	0
Bioavailability Score(Computed by SwissADME)	0.56